N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine

C19H20N8 — CID 117078792

IUPACN-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
SMILESCC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cn[nH]c4)n3)cc2)n1
InChIInChI=1S/C19H20N8/c1-19(2,3)17-21-12-27(26-17)15-6-4-14(5-7-15)24-18-20-9-8-16(25-18)13-10-22-23-11-13/h4-12H,1-3H3,(H,22,23)(H,20,24,25)
InChIKeyKJPYHIDGIJRJFY-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.49
Rot. Bonds4

About N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine

N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine (PubChem CID 117078792) has the molecular formula C19H20N8 and a molecular weight of 360.43 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
PubChem CID117078792
Molecular FormulaC19H20N8
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC NameN-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
SMILESCC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cn[nH]c4)n3)cc2)n1
InChIInChI=1S/C19H20N8/c1-19(2,3)17-21-12-27(26-17)15-6-4-14(5-7-15)24-18-20-9-8-16(25-18)13-10-22-23-11-13/h4-12H,1-3H3,(H,22,23)(H,20,24,25)
InChIKeyKJPYHIDGIJRJFY-UHFFFAOYSA-N
XLogP3.49
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine
CID 117078734
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine
CID 117078708
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081126
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine
CID 117077959
4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077925
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077986
N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 117078370
4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 59588104
5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 25221257
4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 59588103
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 140616039
4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078200

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine (CID 117078792) is N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine is CC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cn[nH]c4)n3)cc2)n1.
What is the InChIKey of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is KJPYHIDGIJRJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8/c1-19(2,3)17-21-12-27(26-17)15-6-4-14(5-7-15)24-18-20-9-8-16(25-18)13-10-22-23-11-13/h4-12H,1-3H3,(H,22,23)(H,20,24,25).
What are the key properties of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine?
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 360.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 117078792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).